Compound Detail
CHEMBL1822644
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Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](SC(C)(C)C)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
Basic Information
| ChEMBL ID | CHEMBL1822644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJTYFOPORRMVFP-PZJWPPBQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.8
MW (Da)
4.56
ALogP
10
HBA
4
HBD
123.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.79
Kd 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Kd | 7.41 | 7.41 | 39.0 | 1 |
| Aurora kinase A CHEMBL4722 | Kd | 6.96 | 6.96 | 111.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.75 | 5.75 | 1790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | Kd | = | 39.0 | nM | 7.41 | Binding affinity to Aurora B kinase catalytic domain by competitive binding assa... | 21802948 |
| Aurora kinase A | Kd | = | 111.0 | nM | 6.96 | Binding affinity to Aurora A kinase catalytic domain by competitive binding assa... | 21802948 |
| HCT-116 | IC50 | = | 1610.0 | nM | 5.79 | Antiproliferative activity against human HCT116 cells | 21802948 |
| Aurora kinase B | IC50 | = | 1790.0 | nM | 5.75 | Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylatio... | 21802948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21802948 | 10.1016/j.bmcl.2011.07.027 | Aurora kinase B | 2 |
| 21802948 | 10.1016/j.bmcl.2011.07.027 | HCT-116 | 1 |
| 21802948 | 10.1016/j.bmcl.2011.07.027 | Aurora kinase C | 1 |
| 21802948 | 10.1016/j.bmcl.2011.07.027 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine